Entering Gaussian System, Link 0=g09 Input=N2.inp Output=N2.out Initial command: /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39967.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39968. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 26-Mar-2019 ****************************************** ------------------------------------- #p ROCCSD(T) cc-pVDZ pop=full gfprint ------------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 4//1; 5/5=2,38=5/2; 8/5=-1,6=4,9=120000,10=1/1,4; 9/5=7,14=2/13; 6/7=3/1; 99/5=1,9=1/99; Leave Link 1 at Tue Mar 26 00:00:37 2019, MaxMem= 0 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) -- G2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 NN Variables: NN 1.09879 NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 IAtWgt= 14 14 AtmWgt= 14.0030740 14.0030740 NucSpn= 2 2 AtZEff= 0.0000000 0.0000000 NQMom= 2.0440000 2.0440000 NMagM= 0.4037610 0.4037610 AtZNuc= 7.0000000 7.0000000 Leave Link 101 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.098792 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.549396 2 7 0 0.000000 0.000000 -0.549396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039 Leave Link 202 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) Standard basis: CC-pVDZ (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: 4 primitive shells out of 44 were deleted. AO basis set (Overlap normalization): Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530 0.9046000000D+04 0.7017087426D-03 0.1357000000D+04 0.5402998803D-02 0.3093000000D+03 0.2747295103D-01 0.8773000000D+02 0.1035145797D+00 0.2856000000D+02 0.2795865786D+00 0.1021000000D+02 0.4513172405D+00 0.3838000000D+01 0.2806268749D+00 Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.038207789530 0.9046000000D+04 0.7774467966D-05 0.3093000000D+03 0.3007420716D-03 0.8773000000D+02 -0.2800165487D-02 0.2856000000D+02 -0.9897085049D-02 0.1021000000D+02 -0.1143311135D+00 0.3838000000D+01 -0.1181623826D+00 0.7466000000D+00 0.1097868854D+01 Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.038207789530 0.2248000000D+00 0.1000000000D+01 Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.038207789530 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.038207789530 0.2185000000D+00 0.1000000000D+01 Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.038207789530 0.8170000000D+00 0.1000000000D+01 Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.038207789530 0.9046000000D+04 0.7017087426D-03 0.1357000000D+04 0.5402998803D-02 0.3093000000D+03 0.2747295103D-01 0.8773000000D+02 0.1035145797D+00 0.2856000000D+02 0.2795865786D+00 0.1021000000D+02 0.4513172405D+00 0.3838000000D+01 0.2806268749D+00 Atom N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.038207789530 0.9046000000D+04 0.7774467966D-05 0.3093000000D+03 0.3007420716D-03 0.8773000000D+02 -0.2800165487D-02 0.2856000000D+02 -0.9897085049D-02 0.1021000000D+02 -0.1143311135D+00 0.3838000000D+01 -0.1181623826D+00 0.7466000000D+00 0.1097868854D+01 Atom N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.038207789530 0.2248000000D+00 0.1000000000D+01 Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.038207789530 0.1355000000D+02 0.5890567677D-01 0.2917000000D+01 0.3204611067D+00 0.7973000000D+00 0.7530420618D+00 Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.038207789530 0.2185000000D+00 0.1000000000D+01 Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.038207789530 0.8170000000D+00 0.1000000000D+01 There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 28 basis functions, 66 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5983588710 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 28 RedAO= T EigKep= 8.73D-03 NBF= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 Leave Link 302 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.0 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -108.911666850921 JPrj=0 DoOrth=F DoCkMO=F. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Leave Link 401 at Tue Mar 26 00:00:37 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) Restricted open shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942495. IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269 LenX= 33507269 LenY= 33505928 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Cycle 1 Pass 1 IDiag 1: E= -108.935241325810 DIIS: error= 4.56D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -108.935241325810 IErMin= 1 ErrMin= 4.56D-02 ErrMax= 4.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-02 BMatP= 4.06D-02 IDIUse=3 WtCom= 5.44D-01 WtEn= 4.56D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.795 Goal= None Shift= 0.000 GapD= 0.795 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1. RMSDP=4.01D-03 MaxDP=2.66D-02 OVMax= 4.01D-02 Cycle 2 Pass 1 IDiag 1: E= -108.953285511351 Delta-E= -0.018044185541 Rises=F Damp=F DIIS: error= 5.71D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -108.953285511351 IErMin= 2 ErrMin= 5.71D-03 ErrMax= 5.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-04 BMatP= 4.06D-02 IDIUse=3 WtCom= 9.43D-01 WtEn= 5.71D-02 Coeff-Com: -0.426D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.401D-01 0.104D+01 Gap= 0.784 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=1.17D-02 DE=-1.80D-02 OVMax= 8.55D-03 Cycle 3 Pass 1 IDiag 1: E= -108.953929924649 Delta-E= -0.000644413298 Rises=F Damp=F DIIS: error= 1.66D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -108.953929924649 IErMin= 3 ErrMin= 1.66D-03 ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 7.70D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02 Coeff-Com: -0.137D-01 0.827D-01 0.931D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.134D-01 0.813D-01 0.932D+00 Gap= 0.783 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=1.24D-03 DE=-6.44D-04 OVMax= 2.14D-03 Cycle 4 Pass 1 IDiag 1: E= -108.953971978895 Delta-E= -0.000042054246 Rises=F Damp=F DIIS: error= 3.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -108.953971978895 IErMin= 4 ErrMin= 3.38D-04 ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-06 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: 0.369D-02-0.576D-01-0.158D+00 0.121D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.368D-02-0.574D-01-0.157D+00 0.121D+01 Gap= 0.783 Goal= None Shift= 0.000 RMSDP=7.25D-05 MaxDP=5.53D-04 DE=-4.21D-05 OVMax= 5.65D-04 Cycle 5 Pass 1 IDiag 1: E= -108.953974607215 Delta-E= -0.000002628320 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -108.953974607215 IErMin= 5 ErrMin= 2.40D-05 ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 1.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01 Coeff: -0.112D-03 0.233D-02 0.149D-02-0.623D-01 0.106D+01 Gap= 0.783 Goal= None Shift= 0.000 RMSDP=5.44D-06 MaxDP=4.75D-05 DE=-2.63D-06 OVMax= 3.32D-05 Cycle 6 Pass 1 IDiag 1: E= -108.953974618258 Delta-E= -0.000000011043 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -108.953974618258 IErMin= 6 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 7.19D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01 Coeff: -0.225D-04 0.408D-03 0.151D-02-0.517D-02-0.236D+00 0.124D+01 Gap= 0.783 Goal= None Shift= 0.000 RMSDP=1.44D-06 MaxDP=1.29D-05 DE=-1.10D-08 OVMax= 1.05D-05 Cycle 7 Pass 1 IDiag 1: E= -108.953974618718 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 3.94D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -108.953974618718 IErMin= 7 ErrMin= 3.94D-07 ErrMax= 3.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00 Coeff-Com: 0.123D+01 Coeff: 0.788D-05-0.145D-03-0.431D-03 0.240D-02 0.411D-01-0.272D+00 Coeff: 0.123D+01 Gap= 0.783 Goal= None Shift= 0.000 RMSDP=9.34D-08 MaxDP=7.89D-07 DE=-4.60D-10 OVMax= 8.20D-07 Cycle 8 Pass 1 IDiag 1: E= -108.953974618721 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -108.953974618721 IErMin= 8 ErrMin= 2.57D-08 ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-14 BMatP= 1.98D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01 Coeff-Com: -0.185D+00 0.116D+01 Coeff: -0.922D-06 0.172D-04 0.526D-04-0.320D-03-0.326D-02 0.258D-01 Coeff: -0.185D+00 0.116D+01 Gap= 0.783 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=3.67D-08 DE=-3.07D-12 OVMax= 4.41D-08 SCF Done: E(ROHF) = -108.953974619 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0023 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 1.087078528021D+02 PE=-3.028994378487D+02 EE= 6.163925155688D+01 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) Windowed orbitals will be sorted by symmetry type. GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Largest valence mixing into a core orbital is 1.17D-04 Largest core mixing into a valence orbital is 7.00D-05 Largest valence mixing into a core orbital is 1.17D-04 Largest core mixing into a valence orbital is 7.00D-05 Range of M.O.s used for correlation: 3 28 NBasis= 28 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 26 NOA= 5 NOB= 5 NVA= 21 NVB= 21 Singles contribution to E2= -0.3767242052D-16 Leave Link 801 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33371258 LASXX= 4769 LTotXX= 4769 LenRXX= 10489 LTotAB= 5720 MaxLAS= 36660 LenRXY= 0 NonZer= 15258 LenScr= 720896 LnRSAI= 36660 LnScr1= 720896 LExtra= 0 Total= 1488941 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=1 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. ModeAB= 4 MOrb= 5 LenV= 33371258 LASXX= 4769 LTotXX= 4769 LenRXX= 8489 LTotAB= 3720 MaxLAS= 36660 LenRXY= 0 NonZer= 13258 LenScr= 720896 LnRSAI= 36660 LnScr1= 720896 LExtra= 0 Total= 1486941 MaxDsk= -1 SrtSym= T ITran= 4 DoSDTr: NPSUse= 1 JobTyp=2 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Complete sort for first half transformation. First half transformation complete. Complete sort for second half transformation. Second half transformation complete. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1430930004D-01 E2= -0.4094208792D-01 alpha-beta T2 = 0.7880981635D-01 E2= -0.2247419825D+00 beta-beta T2 = 0.1430930004D-01 E2= -0.4094208792D-01 ANorm= 0.1052344248D+01 E2 = -0.3066261583D+00 EUMP2 = -0.10926060077703D+03 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 E(PUHF)= -0.10895397462D+03 E(PMP2)= -0.10926060078D+03 Leave Link 804 at Tue Mar 26 00:00:38 2019, MaxMem= 33554432 cpu: 0.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) CIDS: MDV= 33554432. Frozen-core window: NFC= 2 NFV= 0. IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 Using original routines for 1st iteration, S=T. Using DD4UQ or CC4UQ for 2nd and later iterations. Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. CCSD(T) ======= Iterations= 50 Convergence= 0.100D-06 Iteration Nr. 1 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. MP4(R+Q)= 0.14089300D-02 Maximum subspace dimension= 5 Norm of the A-vectors is 6.1432809D-02 conv= 1.00D-05. RLE energy= -0.3007686783 E3= 0.45626246D-02 EROMP3= -0.10925603815D+03 E4(SDQ)= -0.87775873D-02 ROMP4(SDQ)= -0.10926481574D+03 VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: DE(Corr)= -0.30065460 E(Corr)= -109.25462922 NORM(A)= 0.10499792D+01 Iteration Nr. 2 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.7169672D-01 conv= 1.00D-05. RLE energy= -0.2998997979 DE(Corr)= -0.29582987 E(CORR)= -109.24980449 Delta= 4.82D-03 NORM(A)= 0.10494542D+01 Iteration Nr. 3 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.1032182D-01 conv= 1.00D-05. RLE energy= -0.3058194965 DE(Corr)= -0.29794963 E(CORR)= -109.25192425 Delta=-2.12D-03 NORM(A)= 0.10525079D+01 Iteration Nr. 4 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.2819859D-01 conv= 1.00D-05. RLE energy= -0.3100021651 DE(Corr)= -0.30457531 E(CORR)= -109.25854993 Delta=-6.63D-03 NORM(A)= 0.10570364D+01 Iteration Nr. 5 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 3.2902896D-02 conv= 1.00D-05. RLE energy= -0.3093178207 DE(Corr)= -0.31059868 E(CORR)= -109.26457330 Delta=-6.02D-03 NORM(A)= 0.10561524D+01 Iteration Nr. 6 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3022452D-02 conv= 1.00D-05. RLE energy= -0.3094571524 DE(Corr)= -0.30902176 E(CORR)= -109.26299638 Delta= 1.58D-03 NORM(A)= 0.10564599D+01 Iteration Nr. 7 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 6.0541874D-04 conv= 1.00D-05. RLE energy= -0.3095091671 DE(Corr)= -0.30951323 E(CORR)= -109.26348785 Delta=-4.91D-04 NORM(A)= 0.10564849D+01 Iteration Nr. 8 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 1.3522807D-04 conv= 1.00D-05. RLE energy= -0.3095089473 DE(Corr)= -0.30950904 E(CORR)= -109.26348365 Delta= 4.19D-06 NORM(A)= 0.10564851D+01 Iteration Nr. 9 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 2.2211924D-05 conv= 1.00D-05. RLE energy= -0.3095092674 DE(Corr)= -0.30950925 E(CORR)= -109.26348387 Delta=-2.14D-07 NORM(A)= 0.10564852D+01 Iteration Nr. 10 ********************** DD1Dir will call FoFMem 1 times, MxPair= 70 NAB= 25 NAA= 10 NBB= 10. Norm of the A-vectors is 5.2781681D-06 conv= 1.00D-05. RLE energy= -0.3095092616 DE(Corr)= -0.30950923 E(CORR)= -109.26348385 Delta= 2.09D-08 NORM(A)= 0.10564852D+01 CI/CC converged in 10 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.28D-06 Conv= 1.00D-05 Dominant configurations: *********************** Spin Case I J A B Value ABAB 7 7 9 9 -0.104217D+00 ABAB 6 6 8 8 -0.104217D+00 Largest amplitude= 1.04D-01 Time for triples= 6.26 seconds. T4(CCSD)= -0.12572068D-01 T5(CCSD)= 0.58326080D-03 CCSD(T)= -0.10927547265D+03 Discarding MO integrals. Leave Link 913 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 10.1 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613 Alpha occ. eigenvalues -- -0.60769 -0.60769 Alpha virt. eigenvalues -- 0.17507 0.17507 0.59428 0.82050 0.87253 Alpha virt. eigenvalues -- 0.87253 0.99211 1.05079 1.05079 1.14270 Alpha virt. eigenvalues -- 1.64208 1.75775 1.75775 1.88092 1.88092 Alpha virt. eigenvalues -- 2.29822 2.29822 2.87323 2.99522 2.99522 Alpha virt. eigenvalues -- 3.28135 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -15.68678 -15.68340 -1.47039 -0.77446 -0.62613 1 1 N 1S 0.70491 0.70543 -0.15745 -0.14251 -0.05426 2 2S 0.01032 0.01161 0.33292 0.32662 0.09566 3 3S -0.00160 -0.00459 0.19434 0.42195 0.33041 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PZ -0.00137 -0.00236 -0.21756 0.21572 0.45429 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00058 0.00138 -0.03632 0.11398 0.21341 10 6D 0 0.00040 0.00121 0.02852 -0.01341 -0.02498 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.70491 -0.70543 -0.15745 0.14251 -0.05426 16 2S 0.01032 -0.01161 0.33292 -0.32662 0.09566 17 3S -0.00160 0.00459 0.19434 -0.42195 0.33041 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00137 -0.00236 0.21756 0.21572 -0.45429 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5PZ -0.00058 0.00138 0.03632 0.11398 -0.21341 24 6D 0 0.00040 -0.00121 0.02852 0.01341 -0.02498 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- -0.60769 -0.60769 0.17507 0.17507 0.59428 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.10592 2 2S 0.00000 0.00000 0.00000 0.00000 0.16786 3 3S 0.00000 0.00000 0.00000 0.00000 3.92943 4 4PX 0.42635 0.00000 0.42789 0.00000 0.00000 5 4PY 0.00000 0.42635 0.00000 0.42789 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131 7 5PX 0.25717 0.00000 0.67648 0.00000 0.00000 8 5PY 0.00000 0.25717 0.00000 0.67648 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.05363 11 6D+1 -0.04751 0.00000 0.01297 0.00000 0.00000 12 6D-1 0.00000 -0.04751 0.00000 0.01297 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.10592 16 2S 0.00000 0.00000 0.00000 0.00000 -0.16786 17 3S 0.00000 0.00000 0.00000 0.00000 -3.92943 18 4PX 0.42635 0.00000 -0.42789 0.00000 0.00000 19 4PY 0.00000 0.42635 0.00000 -0.42789 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.06131 21 5PX 0.25717 0.00000 -0.67648 0.00000 0.00000 22 5PY 0.00000 0.25717 0.00000 -0.67648 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 -2.62842 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.05363 25 6D+1 0.04751 0.00000 0.01297 0.00000 0.00000 26 6D-1 0.00000 0.04751 0.00000 0.01297 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.82050 0.87253 0.87253 0.99211 1.05079 1 1 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000 2 2S 0.30262 0.00000 0.00000 1.04132 0.00000 3 3S -0.00243 0.00000 0.00000 -0.93367 0.00000 4 4PX 0.00000 0.64263 0.00000 0.00000 -0.73259 5 4PY 0.00000 0.00000 0.64263 0.00000 0.00000 6 4PZ -0.46064 0.00000 0.00000 0.26873 0.00000 7 5PX 0.00000 -0.61994 0.00000 0.00000 1.15662 8 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000 9 5PZ 0.94525 0.00000 0.00000 -0.18137 0.00000 10 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000 11 6D+1 0.00000 -0.10340 0.00000 0.00000 -0.06834 12 6D-1 0.00000 0.00000 -0.10340 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.02278 0.00000 0.00000 -0.03709 0.00000 16 2S 0.30262 0.00000 0.00000 1.04132 0.00000 17 3S -0.00243 0.00000 0.00000 -0.93367 0.00000 18 4PX 0.00000 0.64263 0.00000 0.00000 0.73259 19 4PY 0.00000 0.00000 0.64263 0.00000 0.00000 20 4PZ 0.46064 0.00000 0.00000 -0.26873 0.00000 21 5PX 0.00000 -0.61994 0.00000 0.00000 -1.15662 22 5PY 0.00000 0.00000 -0.61994 0.00000 0.00000 23 5PZ -0.94525 0.00000 0.00000 0.18137 0.00000 24 6D 0 0.07172 0.00000 0.00000 0.06371 0.00000 25 6D+1 0.00000 0.10340 0.00000 0.00000 -0.06834 26 6D-1 0.00000 0.00000 0.10340 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)-- Eigenvalues -- 1.05079 1.14270 1.64208 1.75775 1.75775 1 1 N 1S 0.00000 0.04388 -0.00423 0.00000 0.00000 2 2S 0.00000 0.22555 -1.44316 0.00000 0.00000 3 3S 0.00000 -0.63148 6.08031 0.00000 0.00000 4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 5 4PY -0.73259 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 5PY 1.15662 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000 10 6D 0 0.00000 0.23020 0.21621 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321 15 2 N 1S 0.00000 -0.04388 0.00423 0.00000 0.00000 16 2S 0.00000 -0.22555 1.44316 0.00000 0.00000 17 3S 0.00000 0.63148 -6.08031 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 4PY 0.73259 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.75608 0.12789 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 5PY -1.15662 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 -0.19578 -2.73193 0.00000 0.00000 24 6D 0 0.00000 -0.23020 -0.21621 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 -0.06834 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.65321 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.65321 21 22 23 24 25 (PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V Eigenvalues -- 1.88092 1.88092 2.29822 2.29822 2.87323 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090 2 2S 0.00000 0.00000 0.00000 0.00000 -0.73059 3 3S 0.00000 0.00000 0.00000 0.00000 0.32881 4 4PX 0.00000 0.28894 0.00000 0.00000 0.00000 5 4PY 0.28894 0.00000 0.00000 0.00000 0.00000 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.36633 7 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000 8 5PY -0.06879 0.00000 0.00000 0.00000 0.00000 9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.54943 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441 11 6D+1 0.00000 0.59537 0.00000 0.00000 0.00000 12 6D-1 0.59537 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.77701 0.00000 14 6D-2 0.00000 0.00000 0.77701 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.06090 16 2S 0.00000 0.00000 0.00000 0.00000 -0.73059 17 3S 0.00000 0.00000 0.00000 0.00000 0.32881 18 4PX 0.00000 0.28894 0.00000 0.00000 0.00000 19 4PY 0.28894 0.00000 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.36633 21 5PX 0.00000 -0.06879 0.00000 0.00000 0.00000 22 5PY -0.06879 0.00000 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.54943 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.83441 25 6D+1 0.00000 -0.59537 0.00000 0.00000 0.00000 26 6D-1 -0.59537 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 -0.77701 0.00000 28 6D-2 0.00000 0.00000 -0.77701 0.00000 0.00000 26 27 28 (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 2.99522 2.99522 3.28135 1 1 N 1S 0.00000 0.00000 -0.03537 2 2S 0.00000 0.00000 0.47896 3 3S 0.00000 0.00000 3.21791 4 4PX -0.24184 0.00000 0.00000 5 4PY 0.00000 -0.24184 0.00000 6 4PZ 0.00000 0.00000 -1.06966 7 5PX -0.46300 0.00000 0.00000 8 5PY 0.00000 -0.46300 0.00000 9 5PZ 0.00000 0.00000 -1.63265 10 6D 0 0.00000 0.00000 1.19994 11 6D+1 1.10250 0.00000 0.00000 12 6D-1 0.00000 1.10250 0.00000 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.03537 16 2S 0.00000 0.00000 -0.47896 17 3S 0.00000 0.00000 -3.21791 18 4PX 0.24184 0.00000 0.00000 19 4PY 0.00000 0.24184 0.00000 20 4PZ 0.00000 0.00000 -1.06966 21 5PX 0.46300 0.00000 0.00000 22 5PY 0.00000 0.46300 0.00000 23 5PZ 0.00000 0.00000 -1.63265 24 6D 0 0.00000 0.00000 -1.19994 25 6D+1 1.10250 0.00000 0.00000 26 6D-1 0.00000 1.10250 0.00000 27 6D+2 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 N 1S 1.04257 2 2S -0.08869 0.22691 3 3S -0.11303 0.23405 0.32500 4 4PX 0.00000 0.00000 0.00000 0.18178 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000 10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00670 -0.01197 0.01372 0.00000 0.00000 16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000 17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000 24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.30025 7 5PX 0.00000 0.06613 8 5PY 0.00000 0.00000 0.06613 9 5PZ 0.12944 0.00000 0.00000 0.05986 10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162 11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562 16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148 17 3S 0.01678 0.00000 0.00000 0.01536 0.00295 18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000 20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466 21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000 23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484 24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126 25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00226 12 6D-1 0.00000 0.00226 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303 18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377 21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009 25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.22691 17 3S 0.23405 0.32500 18 4PX 0.00000 0.00000 0.18178 19 4PY 0.00000 0.00000 0.00000 0.18178 20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025 21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000 23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944 24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045 25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.06613 22 5PY 0.00000 0.06613 23 5PZ 0.00000 0.00000 0.05986 24 6D 0 0.00000 0.00000 0.00789 0.00162 25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226 26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00226 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Beta Density Matrix: 1 2 3 4 5 1 1 N 1S 1.04257 2 2S -0.08869 0.22691 3 3S -0.11303 0.23405 0.32500 4 4PX 0.00000 0.00000 0.00000 0.18178 5 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 6 4PZ -0.02377 0.04145 0.19885 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 9 5PZ -0.02072 0.04558 0.11154 0.00000 0.00000 10 6D 0 -0.00009 0.00274 -0.00837 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 -0.02026 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02026 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00670 -0.01197 0.01372 0.00000 0.00000 16 2S -0.01197 0.01328 -0.04147 0.00000 0.00000 17 3S 0.01372 -0.04147 -0.03112 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.18178 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.18178 20 4PZ -0.04105 0.09942 -0.01678 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.10964 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.10964 23 5PZ -0.00982 0.02891 -0.01536 0.00000 0.00000 24 6D 0 -0.00562 0.01148 0.00295 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.02026 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.02026 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.30025 7 5PX 0.00000 0.06613 8 5PY 0.00000 0.00000 0.06613 9 5PZ 0.12944 0.00000 0.00000 0.05986 10 6D 0 -0.02045 0.00000 0.00000 -0.00789 0.00162 11 6D+1 0.00000 -0.01222 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 -0.01222 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.04105 0.00000 0.00000 0.00982 -0.00562 16 2S -0.09942 0.00000 0.00000 -0.02891 0.01148 17 3S 0.01678 0.00000 0.00000 0.01536 0.00295 18 4PX 0.00000 0.10964 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.10964 0.00000 0.00000 20 4PZ -0.20717 0.00000 0.00000 -0.08026 0.01466 21 5PX 0.00000 0.06613 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.06613 0.00000 0.00000 23 5PZ -0.08026 0.00000 0.00000 -0.03387 0.00484 24 6D 0 -0.01466 0.00000 0.00000 -0.00484 0.00126 25 6D+1 0.00000 0.01222 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.01222 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00226 12 6D-1 0.00000 0.00226 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04257 16 2S 0.00000 0.00000 0.00000 0.00000 -0.08869 17 3S 0.00000 0.00000 0.00000 0.00000 -0.11303 18 4PX -0.02026 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 -0.02026 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02377 21 5PX -0.01222 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 -0.01222 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.02072 24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00009 25 6D+1 -0.00226 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 -0.00226 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.22691 17 3S 0.23405 0.32500 18 4PX 0.00000 0.00000 0.18178 19 4PY 0.00000 0.00000 0.00000 0.18178 20 4PZ -0.04145 -0.19885 0.00000 0.00000 0.30025 21 5PX 0.00000 0.00000 0.10964 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.10964 0.00000 23 5PZ -0.04558 -0.11154 0.00000 0.00000 0.12944 24 6D 0 0.00274 -0.00837 0.00000 0.00000 0.02045 25 6D+1 0.00000 0.00000 0.02026 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.02026 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.06613 22 5PY 0.00000 0.06613 23 5PZ 0.00000 0.00000 0.05986 24 6D 0 0.00000 0.00000 0.00789 0.00162 25 6D+1 0.01222 0.00000 0.00000 0.00000 0.00226 26 6D-1 0.00000 0.01222 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00226 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.08514 2 2S -0.03839 0.45382 3 3S -0.04108 0.37226 0.65000 4 4PX 0.00000 0.00000 0.00000 0.36355 5 4PY 0.00000 0.00000 0.00000 0.00000 0.36355 6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 7 5PX 0.00000 0.00000 0.00000 0.11450 0.00000 8 5PY 0.00000 0.00000 0.00000 0.00000 0.11450 9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 -0.00059 0.00196 0.00000 0.00000 16 2S -0.00059 0.00598 -0.03168 0.00000 0.00000 17 3S 0.00196 -0.03168 -0.03834 0.00000 0.00000 18 4PX 0.00000 0.00000 0.00000 0.04442 0.00000 19 4PY 0.00000 0.00000 0.00000 0.00000 0.04442 20 4PZ -0.00401 0.05861 -0.00814 0.00000 0.00000 21 5PX 0.00000 0.00000 0.00000 0.05383 0.00000 22 5PY 0.00000 0.00000 0.00000 0.00000 0.05383 23 5PZ -0.00264 0.03286 -0.01876 0.00000 0.00000 24 6D 0 -0.00132 0.00786 0.00078 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.01148 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01148 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4PZ 0.60050 7 5PX 0.00000 0.13227 8 5PY 0.00000 0.00000 0.13227 9 5PZ 0.13517 0.00000 0.00000 0.11972 10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00324 11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 N 1S -0.00401 0.00000 0.00000 -0.00264 -0.00132 16 2S 0.05861 0.00000 0.00000 0.03286 0.00786 17 3S -0.00814 0.00000 0.00000 -0.01876 0.00078 18 4PX 0.00000 0.05383 0.00000 0.00000 0.00000 19 4PY 0.00000 0.00000 0.05383 0.00000 0.00000 20 4PZ 0.14086 0.00000 0.00000 0.02000 0.00843 21 5PX 0.00000 0.08258 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00000 0.08258 0.00000 0.00000 23 5PZ 0.02000 0.00000 0.00000 -0.00245 -0.00065 24 6D 0 0.00843 0.00000 0.00000 -0.00065 0.00019 25 6D+1 0.00000 0.00554 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00554 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 6D+1 0.00451 12 6D-1 0.00000 0.00451 13 6D+2 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08514 16 2S 0.00000 0.00000 0.00000 0.00000 -0.03839 17 3S 0.00000 0.00000 0.00000 0.00000 -0.04108 18 4PX 0.01148 0.00000 0.00000 0.00000 0.00000 19 4PY 0.00000 0.01148 0.00000 0.00000 0.00000 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5PX 0.00554 0.00000 0.00000 0.00000 0.00000 22 5PY 0.00000 0.00554 0.00000 0.00000 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00196 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00196 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 0.45382 17 3S 0.37226 0.65000 18 4PX 0.00000 0.00000 0.36355 19 4PY 0.00000 0.00000 0.00000 0.36355 20 4PZ 0.00000 0.00000 0.00000 0.00000 0.60050 21 5PX 0.00000 0.00000 0.11450 0.00000 0.00000 22 5PY 0.00000 0.00000 0.00000 0.11450 0.00000 23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13517 24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5PX 0.13227 22 5PY 0.00000 0.13227 23 5PZ 0.00000 0.00000 0.11972 24 6D 0 0.00000 0.00000 0.00000 0.00324 25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00451 26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 26 6D-1 0.00451 27 6D+2 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 Gross orbital populations: Total Alpha Beta Spin 1 1 N 1S 1.99906 0.99953 0.99953 0.00000 2 2S 0.86073 0.43036 0.43036 0.00000 3 3S 0.88700 0.44350 0.44350 0.00000 4 4PX 0.58779 0.29389 0.29389 0.00000 5 4PY 0.58779 0.29389 0.29389 0.00000 6 4PZ 0.95143 0.47571 0.47571 0.00000 7 5PX 0.38872 0.19436 0.19436 0.00000 8 5PY 0.38872 0.19436 0.19436 0.00000 9 5PZ 0.28325 0.14163 0.14163 0.00000 10 6D 0 0.01853 0.00926 0.00926 0.00000 11 6D+1 0.02349 0.01175 0.01175 0.00000 12 6D-1 0.02349 0.01175 0.01175 0.00000 13 6D+2 0.00000 0.00000 0.00000 0.00000 14 6D-2 0.00000 0.00000 0.00000 0.00000 15 2 N 1S 1.99906 0.99953 0.99953 0.00000 16 2S 0.86073 0.43036 0.43036 0.00000 17 3S 0.88700 0.44350 0.44350 0.00000 18 4PX 0.58779 0.29389 0.29389 0.00000 19 4PY 0.58779 0.29389 0.29389 0.00000 20 4PZ 0.95143 0.47571 0.47571 0.00000 21 5PX 0.38872 0.19436 0.19436 0.00000 22 5PY 0.38872 0.19436 0.19436 0.00000 23 5PZ 0.28325 0.14163 0.14163 0.00000 24 6D 0 0.01853 0.00926 0.00926 0.00000 25 6D+1 0.02349 0.01175 0.01175 0.00000 26 6D-1 0.02349 0.01175 0.01175 0.00000 27 6D+2 0.00000 0.00000 0.00000 0.00000 28 6D-2 0.00000 0.00000 0.00000 0.00000 Condensed to atoms (all electrons): 1 2 1 N 6.227000 0.773000 2 N 0.773000 6.227000 Atomic-Atomic Spin Densities. 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Mulliken charges and spin densities: 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Sum of Mulliken charges = 0.00000 0.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.000000 0.000000 2 N 0.000000 0.000000 Electronic spatial extent (au): = 38.8425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.1447 YY= -10.1447 ZZ= -11.6582 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5045 YY= 0.5045 ZZ= -1.0090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.0859 YYYY= -8.0859 ZZZZ= -30.4873 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6953 XXZZ= -5.9874 YYZZ= -5.9874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.359835887100D+01 E-N=-3.028994379292D+02 KE= 1.087078528021D+02 Symmetry AG KE= 5.336840656130D+01 Symmetry B1G KE= 1.359353751919D-34 Symmetry B2G KE= 4.505998303399D-32 Symmetry B3G KE= 3.357108814627D-32 Symmetry AU KE= 5.143813119983D-34 Symmetry B1U KE= 4.886833426907D+01 Symmetry B2U KE= 3.235555985858D+00 Symmetry B3U KE= 3.235555985858D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -15.686785 22.117202 2 (SGU)--O -15.683404 22.146064 3 (SGG)--O -1.470388 2.542075 4 (SGU)--O -0.774458 2.288103 5 (SGG)--O -0.626131 2.024926 6 (PIU)--O -0.607687 1.617778 7 (PIU)--O -0.607687 1.617778 8 (PIG)--V 0.175068 1.770542 9 (PIG)--V 0.175068 1.770542 10 (SGU)--V 0.594281 1.531487 11 (SGG)--V 0.820497 1.736233 12 (PIU)--V 0.872530 2.484362 13 (PIU)--V 0.872530 2.484362 14 (SGG)--V 0.992112 2.822027 15 (PIG)--V 1.050787 3.075868 16 (PIG)--V 1.050787 3.075868 17 (SGU)--V 1.142702 3.812122 18 (SGU)--V 1.642082 3.474745 19 (DLTG)--V 1.757754 2.648502 20 (DLTG)--V 1.757754 2.648502 21 (PIU)--V 1.880920 3.088124 22 (PIU)--V 1.880920 3.088124 23 (DLTU)--V 2.298223 3.158054 24 (DLTU)--V 2.298223 3.158054 25 (SGG)--V 2.873235 4.100948 26 (PIG)--V 2.995224 4.024167 27 (PIG)--V 2.995224 4.024167 28 (SGU)--V 3.281351 6.231394 Total kinetic energy from orbitals= 1.087078528021D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.00000 0.00000 0.00000 0.00000 2 N(14) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Mar 26 00:01:00 2019, MaxMem= 33554432 cpu: 0.2 (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N2\LOOS\26-Mar-2019\0\\# p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version =ES64L-G09RevD.01\State=1-SGG\HF=-108.9539746\MP2=-109.2606008\MP3=-10 9.2560382\PUHF=-108.9539746\PMP2-0=-109.2606008\MP4SDQ=-109.2648157\CC SD=-109.2634838\CCSD(T)=-109.2754727\RMSD=6.105e-09\PG=D*H [C*(N1.N1)] \\@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 26 00:01:00 2019.